methyl 2-(2-chloropropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase编号: 72370
• 分子式: C12H14ClNO3S
• 平均质量: 287.76246
• 单一同位素质量: 287.03829199
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC2
• InChI: InChI=1S/C12H14ClNO3S/c1-6(13)10(15)14-11-9(12(16)17-2)7-4-3-5-8(7)18-11/h6H,3-5H2,1-2H3,(H,14,15)
• InChIKey: MHKKSWRUFQEVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloropropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloropropanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• 别名: Methyl 2-[(2-chloropropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

登记号

• PubChem SID: 162104133
• PubChem CID: 43168027

理论计算性质

• Acid pKa: 9.98384
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0570908
• LogD (pH = 7.4): 4.05603
• Log P: 4.057104
• 摩尔折射率: 71.2784 cm^3
• 极化性: 26.750643 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT